Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

2009 ◽  
Vol 113 (33) ◽  
pp. 11463-11478 ◽  
Author(s):  
Oleg Borodin
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Polarizable Force Field ◽  
Field Development ◽  
Force Field Development ◽  
Dynamics Simulations

scholarly journals Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations

2017 ◽  
Vol 19 (45) ◽  
pp. 30590-30602 ◽  
Author(s):  
Marina Macchiagodena ◽  
Gianluca Del Frate ◽  
Giuseppe Brancato ◽  
Balasubramanian Chandramouli ◽  
Giordano Mancini ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Computational Study ◽  
Molecular Rotor ◽  
Computational Investigation ◽  
Field Development ◽  
Force Field Development ◽  
Dynamics Simulations

A computational investigation of DPAP fluorescent molecular rotor in various chemical environments is presented.

Physisorption Structure of Water on the GaN Polar Surface: Force Field Development and Molecular Dynamics Simulations

2011 ◽  
Vol 115 (23) ◽  
pp. 11684-11693 ◽  
Author(s):  
Osbert Zheng Tan ◽  
Michael C. H. Wu ◽  
Viorel Chihaia ◽  
Jer-Lai Kuo
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Surface Force ◽  
Polar Surface ◽  
Field Development ◽  
Structure Of Water ◽  
Force Field Development ◽  
Dynamics Simulations

Force-Field Development and Molecular Dynamics Simulations of Ferrocene–Peptide Conjugates as a Scaffold for Hydrogenase Mimics

2007 ◽  
Vol 13 (29) ◽  
pp. 8139-8152 ◽  
Author(s):  
Xavier de Hatten ◽  
Zoe Cournia ◽  
Ivan Huc ◽  
Jeremy C. Smith ◽  
Nils Metzler-Nolte
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Peptide Conjugates ◽  
Field Development ◽  
Force Field Development ◽  
Dynamics Simulations

scholarly journals Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks

2018 ◽  
Vol 39 (21) ◽  
pp. 1682-1689 ◽  
Author(s):  
Jing Huang ◽  
Justin A. Lemkul ◽  
Peter K. Eastman ◽  
Alexander D. MacKerell
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Polarizable Force Field ◽  
Dynamics Simulations
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